7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine

C52H63FN2O2S4 — CID 172651998

IUPAC7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
SMILESCCCCCCC(CCCC)COc1cc2nc3c(-c4ccc(-c5cccs5)s4)cc(F)c(-c4ccc(-c5cccs5)s4)c3nc2cc1OCC(CCCC)CCCCCC
InChIInChI=1S/C52H63FN2O2S4/c1-5-9-13-15-21-36(19-11-7-3)34-56-42-32-40-41(33-43(42)57-35-37(20-12-8-4)22-16-14-10-6-2)55-52-50(49-28-27-48(61-49)46-24-18-30-59-46)39(53)31-38(51(52)54-40)44-25-26-47(60-44)45-23-17-29-58-45/h17-18,23-33,36-37H,5-16,19-22,34-35H2,1-4H3
InChIKeyHWJIXGSPGGOCSJ-UHFFFAOYSA-N
MW895.35 g/mol
LogP18.15
Rot. Bonds26

About 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine

7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine (PubChem CID 172651998) has the molecular formula C52H63FN2O2S4 and a molecular weight of 895.35 g/mol. Its IUPAC name is 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine.

Molecular Properties

Compound Name7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
PubChem CID172651998
Molecular FormulaC52H63FN2O2S4
Molecular Weight895.35 g/mol
Exact Mass894.38
IUPAC Name7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
SMILESCCCCCCC(CCCC)COc1cc2nc3c(-c4ccc(-c5cccs5)s4)cc(F)c(-c4ccc(-c5cccs5)s4)c3nc2cc1OCC(CCCC)CCCCCC
InChIInChI=1S/C52H63FN2O2S4/c1-5-9-13-15-21-36(19-11-7-3)34-56-42-32-40-41(33-43(42)57-35-37(20-12-8-4)22-16-14-10-6-2)55-52-50(49-28-27-48(61-49)46-24-18-30-59-46)39(53)31-38(51(52)54-40)44-25-26-47(60-44)45-23-17-29-58-45/h17-18,23-33,36-37H,5-16,19-22,34-35H2,1-4H3
InChIKeyHWJIXGSPGGOCSJ-UHFFFAOYSA-N
XLogP18.15
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.35
LogP ≤ 518.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6,7-Dimethoxy-2,3-di-thiophen-2-yl-quinoxaline
CID 44399032
2,3-dithiophen-2-yl-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinoxaline
CID 44399112
6,7-Di-thiophen-2-yl-2,3-dihydro-1,4-dioxa-5,8-diaza-anthracene
CID 44399198
7,8-Bis((2-ethylhexyl)oxy)-1,4-di(thiophen-2-yl)-2-fluorophenazine
CID 172651982
1,4-Bis(5-bromothiophen-2-yl)-7,8-bis((2-ethylhexyl)oxy)-2-fluorophenazine
CID 172651990
7,8-Bis((2-butyloctyl)oxy)-1,4-di(thiophen-2-yl)-2-fluorophenazine
CID 172651993
1,4-Bis((2,2'-bithiophen)-5-yl)-7,8-bis((2-ethylhexyl)oxy)-2-fluorophenazine
CID 172651994
1,4-Bis(5-bromothiophen-2-yl)-7,8-bis((2-butyloctyl)oxy)-2-fluorophenazine
CID 172651995
1,4-Bis(5'-bromo(2,2'-bithiophen)-5-yl)-7,8-bis((2-ethylhexyl)oxy)-2-fluorophenazine
CID 172651996
1,4-Bis(5'-bromo(2,2'-bithiophen)-5-yl)-7,8-bis((2-butyloctyl)oxy)-2-fluorophenazine
CID 172652000
5-[5-(2,5-Difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 59718117
5-[5-(2,5-Difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline
CID 59718120

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine?
The IUPAC name of 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine (CID 172651998) is 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine.
What is the SMILES notation for 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine?
The canonical SMILES for 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine is CCCCCCC(CCCC)COc1cc2nc3c(-c4ccc(-c5cccs5)s4)cc(F)c(-c4ccc(-c5cccs5)s4)c3nc2cc1OCC(CCCC)CCCCCC.
What is the InChIKey of 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine?
The InChIKey is HWJIXGSPGGOCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63FN2O2S4/c1-5-9-13-15-21-36(19-11-7-3)34-56-42-32-40-41(33-43(42)57-35-37(20-12-8-4)22-16-14-10-6-2)55-52-50(49-28-27-48(61-49)46-24-18-30-59-46)39(53)31-38(51(52)54-40)44-25-26-47(60-44)45-23-17-29-58-45/h17-18,23-33,36-37H,5-16,19-22,34-35H2,1-4H3.
What are the key properties of 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine?
7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine has a molecular weight of 895.35 g/mol, XLogP of 18.15, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine is sourced from PubChem (CID 172651998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).